#------------------------------------------------------------------------------
#$Date: 2023-02-06 11:20:40 +0200 (Mon, 06 Feb 2023) $
#$Revision: 280786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106687
loop_
_publ_author_name
'Liu, Kuanguan'
'Shan, Qi-De'
'Nie, Jing'
'Yan, Xiaowei'
_publ_section_title
;
 Crystal structure of bis(\m2-ferrocenecarboxylato-\k2
 O:O′)-bis(1,10-phenanthroline-κ2
 N,N&#x2032;)-(\m2-methanolato-\k2 O,O)dicopper(II) tetrafluoroborate --
 acetonitrile (1/1), C49H40BCu2F4Fe2N5O5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1515/ncrs-2017-0058
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C49 H40 B Cu2 F4 Fe2 N5 O5'
_chemical_formula_weight         1104.45
_chemical_name_systematic
; 

 di(μ₂-η¹,η¹-
ferrocenecarboxylate)-di(1,10-phenanthroline)-{μ-methanolate}dicopper(II) 
tetrafluoroborate -- acetonitrile (1/1) 

;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.632(2)
_cell_angle_beta                 107.789(2)
_cell_angle_gamma                96.251(2)
_cell_formula_units_Z            2
_cell_length_a                   11.526(2)
_cell_length_b                   12.902(2)
_cell_length_c                   15.469(3)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6064
_cell_measurement_theta_min      2.2676
_cell_volume                     2156.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15093
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7375
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5704
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0058_suppl.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6060(6) 0.4603(4) 0.6830(4) 0.0358(14) Uani 1 1 d U . .
Cu1 Cu -0.02525(4) 0.17999(4) 0.39136(3) 0.01835(14) Uani 1 1 d . . .
Cu2 Cu -0.02780(4) 0.09554(4) 0.19203(3) 0.01927(14) Uani 1 1 d . . .
Fe2 Fe -0.36557(5) -0.15626(4) 0.26782(4) 0.01788(15) Uani 1 1 d . . .
Fe1 Fe -0.35154(5) 0.36527(5) 0.08624(4) 0.01868(16) Uani 1 1 d . . .
O1 O -0.1984(3) 0.1446(2) 0.18177(19) 0.0276(7) Uani 1 1 d . . .
O2 O -0.1781(3) 0.2560(2) 0.30717(18) 0.0234(7) Uani 1 1 d . . .
O3 O -0.0881(3) 0.0299(2) 0.37014(18) 0.0220(7) Uani 1 1 d . . .
O4 O -0.0700(3) -0.0375(2) 0.23497(18) 0.0215(6) Uani 1 1 d . . .
O5 O 0.0727(3) 0.1671(2) 0.31094(17) 0.0214(6) Uani 1 1 d U . .
N1 N -0.1151(3) 0.0307(3) 0.0588(2) 0.0221(8) Uani 1 1 d . . .
N2 N 0.0438(3) 0.2055(3) 0.1291(2) 0.0223(8) Uani 1 1 d . . .
N3 N 0.0791(3) 0.3172(3) 0.4637(2) 0.0200(8) Uani 1 1 d . . .
N4 N -0.1007(3) 0.1950(3) 0.4935(2) 0.0205(8) Uani 1 1 d . . .
N5 N -0.5445(8) 0.0991(7) 0.4620(6) 0.087(3) Uani 0.683(11) 1 d PDU A 1
N5A N -0.6635(17) 0.1209(15) 0.3943(13) 0.082(7) Uani 0.317(11) 1 d PDU . 2
C1 C -0.1991(4) -0.0546(3) 0.0271(3) 0.0276(10) Uani 1 1 d . . .
H1A H -0.2137 -0.0999 0.0687 0.033 Uiso 1 1 calc R . .
C2 C -0.2674(4) -0.0796(4) -0.0671(3) 0.0306(11) Uani 1 1 d . . .
H2A H -0.3271 -0.1411 -0.0880 0.037 Uiso 1 1 calc R . .
C3 C -0.2476(4) -0.0155(4) -0.1281(3) 0.0296(11) Uani 1 1 d . . .
H3A H -0.2934 -0.0321 -0.1914 0.035 Uiso 1 1 calc R . .
C4 C -0.1593(4) 0.0745(3) -0.0964(3) 0.0249(10) Uani 1 1 d . . .
C5 C -0.1286(4) 0.1470(4) -0.1536(3) 0.0284(11) Uani 1 1 d . . .
H5A H -0.1689 0.1335 -0.2180 0.034 Uiso 1 1 calc R . .
C6 C -0.0440(4) 0.2338(4) -0.1182(3) 0.0301(11) Uani 1 1 d . . .
H6A H -0.0254 0.2795 -0.1582 0.036 Uiso 1 1 calc R . .
C7 C 0.0183(4) 0.2585(4) -0.0215(3) 0.0282(11) Uani 1 1 d . . .
C8 C 0.1031(4) 0.3494(4) 0.0205(3) 0.0310(11) Uani 1 1 d . . .
H8A H 0.1230 0.3998 -0.0155 0.037 Uiso 1 1 calc R . .
C9 C 0.1574(4) 0.3651(4) 0.1142(3) 0.0305(11) Uani 1 1 d . . .
H9A H 0.2159 0.4259 0.1432 0.037 Uiso 1 1 calc R . .
C10 C 0.1255(4) 0.2907(3) 0.1667(3) 0.0268(10) Uani 1 1 d . . .
H10A H 0.1639 0.3020 0.2313 0.032 Uiso 1 1 calc R . .
C11 C -0.0090(4) 0.1881(3) 0.0360(3) 0.0196(9) Uani 1 1 d . . .
C12 C -0.0955(4) 0.0953(3) -0.0015(3) 0.0202(9) Uani 1 1 d . . .
C13 C 0.1709(4) 0.3753(3) 0.4490(3) 0.0236(10) Uani 1 1 d . . .
H13A H 0.1990 0.3504 0.4002 0.028 Uiso 1 1 calc R . .
C14 C 0.2290(4) 0.4720(3) 0.5021(3) 0.0269(10) Uani 1 1 d . . .
H14A H 0.2968 0.5100 0.4906 0.032 Uiso 1 1 calc R . .
C15 C 0.1876(4) 0.5112(4) 0.5704(3) 0.0309(11) Uani 1 1 d . . .
H15A H 0.2238 0.5781 0.6053 0.037 Uiso 1 1 calc R . .
C16 C 0.0901(4) 0.4508(3) 0.5885(3) 0.0241(10) Uani 1 1 d . . .
C17 C 0.0380(4) 0.4842(4) 0.6581(3) 0.0295(11) Uani 1 1 d . . .
H17A H 0.0683 0.5515 0.6938 0.035 Uiso 1 1 calc R . .
C18 C -0.0535(4) 0.4217(3) 0.6736(3) 0.0296(11) Uani 1 1 d . . .
H18A H -0.0845 0.4450 0.7213 0.036 Uiso 1 1 calc R . .
C19 C -0.1044(4) 0.3213(3) 0.6201(3) 0.0241(10) Uani 1 1 d . . .
C20 C -0.1996(4) 0.2519(4) 0.6309(3) 0.0296(11) Uani 1 1 d . . .
H20A H -0.2354 0.2708 0.6769 0.035 Uiso 1 1 calc R . .
C21 C -0.2416(4) 0.1572(4) 0.5758(3) 0.0313(11) Uani 1 1 d . . .
H21A H -0.3051 0.1095 0.5839 0.038 Uiso 1 1 calc R . .
C22 C -0.1891(4) 0.1312(3) 0.5067(3) 0.0260(10) Uani 1 1 d . . .
H22A H -0.2186 0.0654 0.4683 0.031 Uiso 1 1 calc R . .
C23 C -0.0569(4) 0.2882(3) 0.5498(3) 0.0198(9) Uani 1 1 d . . .
C24 C 0.0395(4) 0.3532(3) 0.5341(3) 0.0215(9) Uani 1 1 d . . .
C25 C -0.4173(4) 0.2109(3) 0.0797(3) 0.0245(10) Uani 1 1 d . . .
H25A H -0.3990 0.1504 0.0428 0.029 Uiso 1 1 calc R . .
C26 C -0.5161(4) 0.2691(3) 0.0489(3) 0.0289(11) Uani 1 1 d . . .
H26A H -0.5796 0.2567 -0.0133 0.035 Uiso 1 1 calc R . .
C27 C -0.5093(4) 0.3479(4) 0.1224(3) 0.0273(10) Uani 1 1 d . . .
H27A H -0.5665 0.4012 0.1206 0.033 Uiso 1 1 calc R . .
C28 C -0.4049(4) 0.3385(3) 0.1984(3) 0.0236(10) Uani 1 1 d . . .
H28A H -0.3761 0.3841 0.2592 0.028 Uiso 1 1 calc R . .
C29 C -0.3473(4) 0.2541(3) 0.1716(3) 0.0202(9) Uani 1 1 d . . .
C30 C -0.2314(4) 0.2168(3) 0.2259(3) 0.0175(9) Uani 1 1 d . . .
C31 C -0.1732(4) 0.4161(3) 0.0966(3) 0.0242(10) Uani 1 1 d . . .
H31A H -0.0988 0.3903 0.1359 0.029 Uiso 1 1 calc R . .
C32 C -0.2423(4) 0.3737(4) 0.0042(3) 0.0264(10) Uani 1 1 d . . .
H32A H -0.2250 0.3128 -0.0327 0.032 Uiso 1 1 calc R . .
C33 C -0.3400(4) 0.4328(3) -0.0259(3) 0.0251(10) Uani 1 1 d . . .
H33A H -0.4040 0.4208 -0.0878 0.030 Uiso 1 1 calc R . .
C34 C -0.3320(4) 0.5108(3) 0.0475(3) 0.0214(9) Uani 1 1 d . . .
H34A H -0.3896 0.5637 0.0461 0.026 Uiso 1 1 calc R . .
C35 C -0.2292(4) 0.5011(3) 0.1233(3) 0.0215(9) Uani 1 1 d . . .
H35A H -0.2010 0.5460 0.1845 0.026 Uiso 1 1 calc R . .
C36 C -0.2229(4) -0.1664(3) 0.3820(3) 0.0221(9) Uani 1 1 d . . .
H36A H -0.2014 -0.1214 0.4427 0.027 Uiso 1 1 calc R . .
C37 C -0.3036(4) -0.2632(3) 0.3540(3) 0.0254(10) Uani 1 1 d . . .
H37A H -0.3492 -0.2983 0.3914 0.030 Uiso 1 1 calc R . .
C38 C -0.3084(4) -0.3019(3) 0.2637(3) 0.0256(10) Uani 1 1 d . . .
H38A H -0.3588 -0.3685 0.2262 0.031 Uiso 1 1 calc R . .
C39 C -0.2319(4) -0.2286(3) 0.2348(3) 0.0226(9) Uani 1 1 d . . .
H39A H -0.2183 -0.2348 0.1738 0.027 Uiso 1 1 calc R . .
C40 C -0.1787(4) -0.1435(3) 0.3082(3) 0.0191(9) Uani 1 1 d . . .
C41 C -0.1071(4) -0.0430(3) 0.3045(3) 0.0175(9) Uani 1 1 d . . .
C42 C -0.5282(4) -0.1585(4) 0.1660(3) 0.0411(13) Uani 1 1 d . . .
H42A H -0.5651 -0.2135 0.1112 0.049 Uiso 1 1 calc R . .
C43 C -0.4483(4) -0.0661(4) 0.1715(3) 0.0345(12) Uani 1 1 d . . .
H43A H -0.4176 -0.0438 0.1213 0.041 Uiso 1 1 calc R . .
C44 C -0.4189(4) -0.0103(4) 0.2601(3) 0.0329(11) Uani 1 1 d . . .
H44A H -0.3634 0.0585 0.2838 0.039 Uiso 1 1 calc R . .
C45 C -0.4810(5) -0.0675(4) 0.3095(3) 0.0389(12) Uani 1 1 d . . .
H45A H -0.4777 -0.0466 0.3743 0.047 Uiso 1 1 calc R . .
C46 C -0.5479(4) -0.1594(4) 0.2519(4) 0.0443(14) Uani 1 1 d . . .
H46A H -0.6013 -0.2154 0.2684 0.053 Uiso 1 1 calc R . .
C47 C 0.1791(5) 0.1234(5) 0.3500(4) 0.0591(17) Uani 1 1 d U . .
H47A H 0.2251 0.1637 0.4101 0.089 Uiso 1 1 calc R . .
H47B H 0.2306 0.1257 0.3100 0.089 Uiso 1 1 calc R . .
H47C H 0.1562 0.0502 0.3573 0.089 Uiso 1 1 calc R . .
C48 C -0.5099(10) 0.1810(8) 0.4407(8) 0.068(3) Uani 0.683(11) 1 d PDU A 1
C48A C -0.581(2) 0.1862(16) 0.3960(18) 0.064(6) Uani 0.317(11) 1 d PDU . 2
C49 C -0.478(2) 0.264(2) 0.397(2) 0.059(3) Uani 0.683(11) 1 d PD A 1
H49A H -0.3991 0.2578 0.3870 0.089 Uiso 0.683(11) 1 calc PR A 1
H49B H -0.4722 0.3313 0.4345 0.089 Uiso 0.683(11) 1 calc PR A 1
H49C H -0.5421 0.2616 0.3371 0.089 Uiso 0.683(11) 1 calc PR A 1
C49A C -0.474(4) 0.257(5) 0.408(5) 0.059(3) Uani 0.317(11) 1 d PDU . 2
H49D H -0.4311 0.2789 0.4733 0.089 Uiso 0.317(11) 1 calc PR A 2
H49E H -0.4972 0.3193 0.3784 0.089 Uiso 0.317(11) 1 calc PR A 2
H49F H -0.4199 0.2233 0.3796 0.089 Uiso 0.317(11) 1 calc PR A 2
F1 F 0.5053(3) 0.4827(3) 0.7045(3) 0.0878(14) Uani 1 1 d . . .
F2 F 0.6804(3) 0.4135(2) 0.7527(2) 0.0635(10) Uani 1 1 d . . .
F3 F 0.5736(3) 0.3913(2) 0.6026(2) 0.0543(8) Uani 1 1 d . . .
F4 F 0.6735(3) 0.5536(2) 0.67552(19) 0.0501(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 B1 F3 111.3(5) . .
F1 B1 F2 109.5(5) . .
F3 B1 F2 108.0(4) . .
F1 B1 F4 109.3(5) . .
F3 B1 F4 110.5(4) . .
F2 B1 F4 108.2(4) . .
O5 Cu1 O3 94.06(11) . .
O5 Cu1 N4 170.19(13) . .
O3 Cu1 N4 88.04(12) . .
O5 Cu1 N3 93.19(12) . .
O3 Cu1 N3 156.04(12) . .
N4 Cu1 N3 81.24(13) . .
O5 Cu1 O2 100.81(11) . .
O3 Cu1 O2 105.59(11) . .
N4 Cu1 O2 87.81(12) . .
N3 Cu1 O2 95.41(12) . .
O5 Cu2 O4 95.67(11) . .
O5 Cu2 N2 91.07(12) . .
O4 Cu2 N2 162.70(12) . .
O5 Cu2 N1 171.41(12) . .
O4 Cu2 N1 91.02(12) . .
N2 Cu2 N1 81.03(13) . .
O5 Cu2 O1 101.53(12) . .
O4 Cu2 O1 93.64(12) . .
N2 Cu2 O1 100.61(13) . .
N1 Cu2 O1 83.37(12) . .
C40 Fe2 C46 169.5(2) . .
C40 Fe2 C36 41.05(15) . .
C46 Fe2 C36 129.62(19) . .
C40 Fe2 C42 149.1(2) . .
C46 Fe2 C42 40.6(2) . .
C36 Fe2 C42 169.5(2) . .
C40 Fe2 C44 110.19(17) . .
C46 Fe2 C44 67.5(2) . .
C36 Fe2 C44 114.80(18) . .
C42 Fe2 C44 67.58(19) . .
C40 Fe2 C37 68.82(16) . .
C46 Fe2 C37 106.78(19) . .
C36 Fe2 C37 40.59(16) . .
C42 Fe2 C37 131.69(19) . .
C44 Fe2 C37 144.79(18) . .
C40 Fe2 C43 117.64(18) . .
C46 Fe2 C43 67.8(2) . .
C36 Fe2 C43 147.71(19) . .
C42 Fe2 C43 40.16(19) . .
C44 Fe2 C43 40.19(18) . .
C37 Fe2 C43 171.70(19) . .
C40 Fe2 C39 41.06(16) . .
C46 Fe2 C39 147.4(2) . .
C36 Fe2 C39 68.63(17) . .
C42 Fe2 C39 117.59(19) . .
C44 Fe2 C39 135.19(18) . .
C37 Fe2 C39 68.36(17) . .
C43 Fe2 C39 112.56(18) . .
C40 Fe2 C45 131.61(19) . .
C46 Fe2 C45 40.2(2) . .
C36 Fe2 C45 106.96(19) . .
C42 Fe2 C45 67.8(2) . .
C44 Fe2 C45 40.06(19) . .
C37 Fe2 C45 112.72(19) . .
C43 Fe2 C45 67.55(19) . .
C39 Fe2 C45 172.36(19) . .
C40 Fe2 C38 68.54(16) . .
C46 Fe2 C38 114.78(19) . .
C36 Fe2 C38 68.11(17) . .
C42 Fe2 C38 110.50(18) . .
C44 Fe2 C38 174.39(18) . .
C37 Fe2 C38 40.44(16) . .
C43 Fe2 C38 135.04(18) . .
C39 Fe2 C38 40.39(16) . .
C45 Fe2 C38 144.85(19) . .
C25 Fe1 C26 40.80(17) . .
C25 Fe1 C34 159.38(16) . .
C26 Fe1 C34 123.11(17) . .
C25 Fe1 C29 40.94(16) . .
C26 Fe1 C29 68.98(17) . .
C34 Fe1 C29 158.43(16) . .
C25 Fe1 C35 158.55(17) . .
C26 Fe1 C35 159.01(18) . .
C34 Fe1 C35 40.70(16) . .
C29 Fe1 C35 121.98(16) . .
C25 Fe1 C31 122.68(18) . .
C26 Fe1 C31 158.95(18) . .
C34 Fe1 C31 68.32(17) . .
C29 Fe1 C31 106.86(17) . .
C35 Fe1 C31 40.74(16) . .
C25 Fe1 C32 107.66(18) . .
C26 Fe1 C32 122.83(18) . .
C34 Fe1 C32 68.21(17) . .
C29 Fe1 C32 122.79(17) . .
C35 Fe1 C32 68.64(17) . .
C31 Fe1 C32 40.86(16) . .
C25 Fe1 C33 123.30(17) . .
C26 Fe1 C33 107.81(17) . .
C34 Fe1 C33 40.53(16) . .
C29 Fe1 C33 159.20(17) . .
C35 Fe1 C33 68.47(17) . .
C31 Fe1 C33 68.35(17) . .
C32 Fe1 C33 40.44(17) . .
C25 Fe1 C27 68.47(18) . .
C26 Fe1 C27 40.80(18) . .
C34 Fe1 C27 107.73(17) . .
C29 Fe1 C27 68.70(17) . .
C35 Fe1 C27 122.62(17) . .
C31 Fe1 C27 158.70(17) . .
C32 Fe1 C27 159.03(17) . .
C33 Fe1 C27 123.16(17) . .
C25 Fe1 C28 68.46(17) . .
C26 Fe1 C28 68.63(18) . .
C34 Fe1 C28 122.74(17) . .
C29 Fe1 C28 40.76(16) . .
C35 Fe1 C28 107.00(17) . .
C31 Fe1 C28 122.52(17) . .
C32 Fe1 C28 158.98(17) . .
C33 Fe1 C28 158.94(17) . .
C27 Fe1 C28 40.65(17) . .
C30 O1 Cu2 133.5(3) . .
C30 O2 Cu1 118.5(3) . .
C41 O3 Cu1 134.4(3) . .
C41 O4 Cu2 123.7(3) . .
C47 O5 Cu1 112.2(3) . .
C47 O5 Cu2 114.2(3) . .
Cu1 O5 Cu2 110.15(13) . .
C1 N1 C12 118.6(4) . .
C1 N1 Cu2 128.1(3) . .
C12 N1 Cu2 112.4(3) . .
C10 N2 C11 118.9(4) . .
C10 N2 Cu2 128.7(3) . .
C11 N2 Cu2 112.3(3) . .
C13 N3 C24 118.2(4) . .
C13 N3 Cu1 129.8(3) . .
C24 N3 Cu1 111.8(3) . .
C22 N4 C23 118.7(4) . .
C22 N4 Cu1 128.5(3) . .
C23 N4 Cu1 112.6(3) . .
C48A N5A C47 128(2) . 1_455
N1 C1 C2 121.5(4) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
C3 C2 C1 120.1(4) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 119.4(4) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C12 117.5(4) . .
C3 C4 C5 124.7(4) . .
C12 C4 C5 117.8(4) . .
C6 C5 C4 121.6(4) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C5 C6 C7 121.5(4) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C8 C7 C11 117.3(4) . .
C8 C7 C6 124.6(4) . .
C11 C7 C6 118.1(4) . .
C9 C8 C7 119.7(4) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C8 C9 C10 119.5(4) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 122.1(4) . .
N2 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
N2 C11 C7 122.5(4) . .
N2 C11 C12 117.0(4) . .
C7 C11 C12 120.5(4) . .
N1 C12 C4 122.8(4) . .
N1 C12 C11 116.7(3) . .
C4 C12 C11 120.5(4) . .
N3 C13 C14 123.0(4) . .
N3 C13 H13A 118.5 . .
C14 C13 H13A 118.5 . .
C15 C14 C13 119.6(4) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 118.9(4) . .
C14 C15 H15A 120.6 . .
C16 C15 H15A 120.6 . .
C24 C16 C15 118.0(4) . .
C24 C16 C17 118.1(4) . .
C15 C16 C17 123.9(4) . .
C18 C17 C16 121.2(4) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C19 121.4(4) . .
C17 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C20 C19 C23 116.4(4) . .
C20 C19 C18 125.3(4) . .
C23 C19 C18 118.3(4) . .
C21 C20 C19 120.5(4) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 119.0(4) . .
C20 C21 H21A 120.5 . .
C22 C21 H21A 120.5 . .
N4 C22 C21 122.2(4) . .
N4 C22 H22A 118.9 . .
C21 C22 H22A 118.9 . .
N4 C23 C19 123.1(4) . .
N4 C23 C24 116.7(4) . .
C19 C23 C24 120.2(4) . .
N3 C24 C16 122.2(4) . .
N3 C24 C23 117.1(4) . .
C16 C24 C23 120.7(4) . .
C26 C25 C29 108.5(4) . .
C26 C25 Fe1 69.7(2) . .
C29 C25 Fe1 69.7(2) . .
C26 C25 H25A 125.8 . .
C29 C25 H25A 125.8 . .
Fe1 C25 H25A 125.8 . .
C25 C26 C27 107.9(4) . .
C25 C26 Fe1 69.5(2) . .
C27 C26 Fe1 70.3(2) . .
C25 C26 H26A 126.0 . .
C27 C26 H26A 126.0 . .
Fe1 C26 H26A 126.0 . .
C26 C27 C28 107.9(4) . .
C26 C27 Fe1 68.9(2) . .
C28 C27 Fe1 69.7(2) . .
C26 C27 H27A 126.1 . .
C28 C27 H27A 126.1 . .
Fe1 C27 H27A 126.1 . .
C29 C28 C27 108.0(4) . .
C29 C28 Fe1 68.9(2) . .
C27 C28 Fe1 69.6(2) . .
C29 C28 H28A 126.0 . .
C27 C28 H28A 126.0 . .
Fe1 C28 H28A 126.0 . .
C25 C29 C28 107.7(4) . .
C25 C29 C30 124.1(4) . .
C28 C29 C30 128.2(4) . .
C25 C29 Fe1 69.4(2) . .
C28 C29 Fe1 70.3(2) . .
C30 C29 Fe1 123.9(3) . .
O2 C30 O1 126.1(4) . .
O2 C30 C29 120.1(4) . .
O1 C30 C29 113.8(3) . .
C35 C31 C32 108.0(4) . .
C35 C31 Fe1 69.6(2) . .
C32 C31 Fe1 69.7(2) . .
C35 C31 H31A 126.0 . .
C32 C31 H31A 126.0 . .
Fe1 C31 H31A 126.0 . .
C33 C32 C31 107.9(4) . .
C33 C32 Fe1 70.0(2) . .
C31 C32 Fe1 69.4(2) . .
C33 C32 H32A 126.0 . .
C31 C32 H32A 126.0 . .
Fe1 C32 H32A 126.0 . .
C32 C33 C34 107.9(4) . .
C32 C33 Fe1 69.6(2) . .
C34 C33 Fe1 69.3(2) . .
C32 C33 H33A 126.0 . .
C34 C33 H33A 126.0 . .
Fe1 C33 H33A 126.0 . .
C33 C34 C35 108.6(4) . .
C33 C34 Fe1 70.2(2) . .
C35 C34 Fe1 69.8(2) . .
C33 C34 H34A 125.7 . .
C35 C34 H34A 125.7 . .
Fe1 C34 H34A 125.7 . .
C34 C35 C31 107.5(4) . .
C34 C35 Fe1 69.5(2) . .
C31 C35 Fe1 69.6(2) . .
C34 C35 H35A 126.2 . .
C31 C35 H35A 126.2 . .
Fe1 C35 H35A 126.2 . .
C37 C36 C40 108.3(4) . .
C37 C36 Fe2 70.0(2) . .
C40 C36 Fe2 69.3(2) . .
C37 C36 H36A 125.9 . .
C40 C36 H36A 125.9 . .
Fe2 C36 H36A 125.9 . .
C36 C37 C38 108.1(4) . .
C36 C37 Fe2 69.5(2) . .
C38 C37 Fe2 70.3(2) . .
C36 C37 H37A 126.0 . .
C38 C37 H37A 126.0 . .
Fe2 C37 H37A 126.0 . .
C39 C38 C37 108.4(4) . .
C39 C38 Fe2 69.5(2) . .
C37 C38 Fe2 69.3(2) . .
C39 C38 H38A 125.8 . .
C37 C38 H38A 125.8 . .
Fe2 C38 H38A 125.8 . .
C38 C39 C40 107.9(4) . .
C38 C39 Fe2 70.1(2) . .
C40 C39 Fe2 68.9(2) . .
C38 C39 H39A 126.1 . .
C40 C39 H39A 126.1 . .
Fe2 C39 H39A 126.1 . .
C36 C40 C39 107.4(4) . .
C36 C40 C41 125.2(4) . .
C39 C40 C41 126.8(4) . .
C36 C40 Fe2 69.7(2) . .
C39 C40 Fe2 70.1(2) . .
C41 C40 Fe2 118.6(3) . .
O3 C41 O4 125.9(4) . .
O3 C41 C40 117.2(3) . .
O4 C41 C40 116.9(3) . .
C43 C42 C46 107.7(4) . .
C43 C42 Fe2 70.2(3) . .
C46 C42 Fe2 69.4(3) . .
C43 C42 H42A 126.2 . .
C46 C42 H42A 126.2 . .
Fe2 C42 H42A 126.2 . .
C42 C43 C44 108.0(4) . .
C42 C43 Fe2 69.7(3) . .
C44 C43 Fe2 69.8(3) . .
C42 C43 H43A 126.0 . .
C44 C43 H43A 126.0 . .
Fe2 C43 H43A 126.0 . .
C45 C44 C43 108.4(4) . .
C45 C44 Fe2 70.2(3) . .
C43 C44 Fe2 70.0(3) . .
C45 C44 H44A 125.8 . .
C43 C44 H44A 125.8 . .
Fe2 C44 H44A 125.8 . .
C44 C45 C46 107.8(4) . .
C44 C45 Fe2 69.8(3) . .
C46 C45 Fe2 69.3(3) . .
C44 C45 H45A 126.1 . .
C46 C45 H45A 126.1 . .
Fe2 C45 H45A 126.1 . .
C45 C46 C42 108.2(4) . .
C45 C46 Fe2 70.6(3) . .
C42 C46 Fe2 70.0(3) . .
C45 C46 H46A 125.9 . .
C42 C46 H46A 125.9 . .
Fe2 C46 H46A 125.9 . .
O5 C47 N5A 156.2(8) . 1_655
O5 C47 H47A 109.5 . .
N5A C47 H47A 61.1 1_655 .
O5 C47 H47B 109.5 . .
N5A C47 H47B 59.5 1_655 .
H47A C47 H47B 109.5 . .
O5 C47 H47C 109.5 . .
N5A C47 H47C 94.3 1_655 .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N5 C48 C49 167.5(18) . .
N5A C48A C49A 173(4) . .
C48A C49A H49D 109.5 . .
C48A C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
C48A C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.354(6) .
B1 F3 1.381(6) .
B1 F2 1.393(7) .
B1 F4 1.396(6) .
Cu1 O5 1.926(3) .
Cu1 O3 1.951(3) .
Cu1 N4 2.026(3) .
Cu1 N3 2.039(3) .
Cu1 O2 2.233(3) .
Cu2 O5 1.926(3) .
Cu2 O4 1.966(3) .
Cu2 N2 2.037(3) .
Cu2 N1 2.043(3) .
Cu2 O1 2.095(3) .
Fe2 C40 2.034(4) .
Fe2 C46 2.035(5) .
Fe2 C36 2.040(4) .
Fe2 C42 2.042(4) .
Fe2 C44 2.046(4) .
Fe2 C37 2.046(4) .
Fe2 C43 2.048(4) .
Fe2 C39 2.051(4) .
Fe2 C45 2.051(5) .
Fe2 C38 2.060(4) .
Fe1 C25 2.034(4) .
Fe1 C26 2.036(4) .
Fe1 C34 2.037(4) .
Fe1 C29 2.038(4) .
Fe1 C35 2.040(4) .
Fe1 C31 2.040(4) .
Fe1 C32 2.044(4) .
Fe1 C33 2.049(4) .
Fe1 C27 2.055(4) .
Fe1 C28 2.057(4) .
O1 C30 1.261(5) .
O2 C30 1.244(5) .
O3 C41 1.262(5) .
O4 C41 1.279(4) .
O5 C47 1.397(6) .
N1 C1 1.327(5) .
N1 C12 1.361(5) .
N2 C10 1.322(5) .
N2 C11 1.366(5) .
N3 C13 1.319(5) .
N3 C24 1.364(5) .
N4 C22 1.318(5) .
N4 C23 1.361(5) .
N5 C48 1.201(8) .
N5A C48A 1.195(10) .
N5A C47 1.738(19) 1_455
C1 C2 1.413(6) .
C1 H1A 0.9500 .
C2 C3 1.368(6) .
C2 H2A 0.9500 .
C3 C4 1.396(6) .
C3 H3A 0.9500 .
C4 C12 1.410(6) .
C4 C5 1.437(6) .
C5 C6 1.348(6) .
C5 H5A 0.9500 .
C6 C7 1.433(6) .
C6 H6A 0.9500 .
C7 C8 1.401(6) .
C7 C11 1.409(6) .
C8 C9 1.376(6) .
C8 H8A 0.9500 .
C9 C10 1.405(6) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.419(6) .
C13 C14 1.400(6) .
C13 H13A 0.9500 .
C14 C15 1.361(6) .
C14 H14A 0.9500 .
C15 C16 1.413(6) .
C15 H15A 0.9500 .
C16 C24 1.402(6) .
C16 C17 1.438(6) .
C17 C18 1.351(6) .
C17 H17A 0.9500 .
C18 C19 1.426(6) .
C18 H18A 0.9500 .
C19 C20 1.401(6) .
C19 C23 1.409(6) .
C20 C21 1.368(6) .
C20 H20A 0.9500 .
C21 C22 1.410(6) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.414(6) .
C25 C26 1.419(6) .
C25 C29 1.424(6) .
C25 H25A 1.0000 .
C26 C27 1.426(6) .
C26 H26A 1.0000 .
C27 C28 1.428(6) .
C27 H27A 1.0000 .
C28 C29 1.426(6) .
C28 H28A 1.0000 .
C29 C30 1.502(6) .
C31 C35 1.420(6) .
C31 C32 1.426(6) .
C31 H31A 1.0000 .
C32 C33 1.415(6) .
C32 H32A 1.0000 .
C33 C34 1.415(6) .
C33 H33A 1.0000 .
C34 C35 1.418(6) .
C34 H34A 1.0000 .
C35 H35A 1.0000 .
C36 C37 1.417(6) .
C36 C40 1.428(5) .
C36 H36A 1.0000 .
C37 C38 1.419(6) .
C37 H37A 1.0000 .
C38 C39 1.419(6) .
C38 H38A 1.0000 .
C39 C40 1.433(5) .
C39 H39A 1.0000 .
C40 C41 1.475(5) .
C42 C43 1.404(7) .
C42 C46 1.415(7) .
C42 H42A 1.0000 .
C43 C44 1.407(6) .
C43 H43A 1.0000 .
C44 C45 1.404(7) .
C44 H44A 1.0000 .
C45 C46 1.403(7) .
C45 H45A 1.0000 .
C46 H46A 1.0000 .
C47 N5A 1.738(19) 1_655
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.400(10) .
C48A C49A 1.402(10) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Cu2 O1 C30 14.4(4) . . . .
O4 Cu2 O1 C30 110.9(4) . . . .
N2 Cu2 O1 C30 -78.9(4) . . . .
N1 Cu2 O1 C30 -158.5(4) . . . .
O5 Cu1 O2 C30 49.7(3) . . . .
O3 Cu1 O2 C30 -47.7(3) . . . .
N4 Cu1 O2 C30 -135.0(3) . . . .
N3 Cu1 O2 C30 144.0(3) . . . .
O5 Cu1 O3 C41 -27.4(4) . . . .
N4 Cu1 O3 C41 162.2(4) . . . .
N3 Cu1 O3 C41 -134.7(4) . . . .
O2 Cu1 O3 C41 75.0(4) . . . .
O5 Cu2 O4 C41 47.4(3) . . . .
N2 Cu2 O4 C41 159.9(4) . . . .
N1 Cu2 O4 C41 -138.0(3) . . . .
O1 Cu2 O4 C41 -54.6(3) . . . .
O3 Cu1 O5 C47 -75.1(3) . . . .
N4 Cu1 O5 C47 27.0(9) . . . .
N3 Cu1 O5 C47 82.0(3) . . . .
O2 Cu1 O5 C47 178.2(3) . . . .
O3 Cu1 O5 Cu2 53.30(15) . . . .
N4 Cu1 O5 Cu2 155.4(7) . . . .
N3 Cu1 O5 Cu2 -149.56(15) . . . .
O2 Cu1 O5 Cu2 -53.43(15) . . . .
O4 Cu2 O5 C47 64.7(3) . . . .
N2 Cu2 O5 C47 -99.3(3) . . . .
N1 Cu2 O5 C47 -76.3(10) . . . .
O1 Cu2 O5 C47 159.6(3) . . . .
O4 Cu2 O5 Cu1 -62.55(15) . . . .
N2 Cu2 O5 Cu1 133.40(15) . . . .
N1 Cu2 O5 Cu1 156.5(8) . . . .
O1 Cu2 O5 Cu1 32.34(16) . . . .
O5 Cu2 N1 C1 160.5(8) . . . .
O4 Cu2 N1 C1 19.3(4) . . . .
N2 Cu2 N1 C1 -176.1(4) . . . .
O1 Cu2 N1 C1 -74.2(4) . . . .
O5 Cu2 N1 C12 -30.7(10) . . . .
O4 Cu2 N1 C12 -171.9(3) . . . .
N2 Cu2 N1 C12 -7.3(3) . . . .
O1 Cu2 N1 C12 94.6(3) . . . .
O5 Cu2 N2 C10 -1.6(4) . . . .
O4 Cu2 N2 C10 -114.7(5) . . . .
N1 Cu2 N2 C10 -178.2(4) . . . .
O1 Cu2 N2 C10 100.4(4) . . . .
O5 Cu2 N2 C11 -177.0(3) . . . .
O4 Cu2 N2 C11 69.9(5) . . . .
N1 Cu2 N2 C11 6.4(3) . . . .
O1 Cu2 N2 C11 -75.1(3) . . . .
O5 Cu1 N3 C13 5.9(4) . . . .
O3 Cu1 N3 C13 113.3(4) . . . .
N4 Cu1 N3 C13 177.7(4) . . . .
O2 Cu1 N3 C13 -95.3(4) . . . .
O5 Cu1 N3 C24 -177.9(3) . . . .
O3 Cu1 N3 C24 -70.5(4) . . . .
N4 Cu1 N3 C24 -6.1(3) . . . .
O2 Cu1 N3 C24 80.9(3) . . . .
O5 Cu1 N4 C22 -122.8(7) . . . .
O3 Cu1 N4 C22 -20.3(4) . . . .
N3 Cu1 N4 C22 -178.8(4) . . . .
O2 Cu1 N4 C22 85.4(4) . . . .
O5 Cu1 N4 C23 62.3(8) . . . .
O3 Cu1 N4 C23 164.9(3) . . . .
N3 Cu1 N4 C23 6.4(3) . . . .
O2 Cu1 N4 C23 -89.4(3) . . . .
C12 N1 C1 C2 0.3(6) . . . .
Cu2 N1 C1 C2 168.5(3) . . . .
N1 C1 C2 C3 0.1(7) . . . .
C1 C2 C3 C4 0.1(7) . . . .
C2 C3 C4 C12 -0.8(6) . . . .
C2 C3 C4 C5 179.0(4) . . . .
C3 C4 C5 C6 178.6(4) . . . .
C12 C4 C5 C6 -1.6(6) . . . .
C4 C5 C6 C7 -0.8(7) . . . .
C5 C6 C7 C8 -177.1(4) . . . .
C5 C6 C7 C11 1.5(7) . . . .
C11 C7 C8 C9 1.3(6) . . . .
C6 C7 C8 C9 179.9(4) . . . .
C7 C8 C9 C10 -1.0(7) . . . .
C11 N2 C10 C9 1.6(6) . . . .
Cu2 N2 C10 C9 -173.6(3) . . . .
C8 C9 C10 N2 -0.5(7) . . . .
C10 N2 C11 C7 -1.3(6) . . . .
Cu2 N2 C11 C7 174.7(3) . . . .
C10 N2 C11 C12 179.5(4) . . . .
Cu2 N2 C11 C12 -4.5(4) . . . .
C8 C7 C11 N2 -0.2(6) . . . .
C6 C7 C11 N2 -178.9(4) . . . .
C8 C7 C11 C12 179.0(4) . . . .
C6 C7 C11 C12 0.3(6) . . . .
C1 N1 C12 C4 -1.1(6) . . . .
Cu2 N1 C12 C4 -171.1(3) . . . .
C1 N1 C12 C11 177.1(4) . . . .
Cu2 N1 C12 C11 7.1(4) . . . .
C3 C4 C12 N1 1.3(6) . . . .
C5 C4 C12 N1 -178.5(4) . . . .
C3 C4 C12 C11 -176.8(4) . . . .
C5 C4 C12 C11 3.4(6) . . . .
N2 C11 C12 N1 -1.8(5) . . . .
C7 C11 C12 N1 179.0(4) . . . .
N2 C11 C12 C4 176.5(4) . . . .
C7 C11 C12 C4 -2.8(6) . . . .
C24 N3 C13 C14 -0.2(6) . . . .
Cu1 N3 C13 C14 175.8(3) . . . .
N3 C13 C14 C15 -2.3(7) . . . .
C13 C14 C15 C16 2.7(6) . . . .
C14 C15 C16 C24 -0.7(6) . . . .
C14 C15 C16 C17 -179.4(4) . . . .
C24 C16 C17 C18 2.9(6) . . . .
C15 C16 C17 C18 -178.4(4) . . . .
C16 C17 C18 C19 -1.8(7) . . . .
C17 C18 C19 C20 -179.5(4) . . . .
C17 C18 C19 C23 0.1(6) . . . .
C23 C19 C20 C21 0.6(6) . . . .
C18 C19 C20 C21 -179.9(4) . . . .
C19 C20 C21 C22 -1.2(7) . . . .
C23 N4 C22 C21 1.4(6) . . . .
Cu1 N4 C22 C21 -173.2(3) . . . .
C20 C21 C22 N4 0.2(7) . . . .
C22 N4 C23 C19 -2.0(6) . . . .
Cu1 N4 C23 C19 173.4(3) . . . .
C22 N4 C23 C24 178.9(4) . . . .
Cu1 N4 C23 C24 -5.7(4) . . . .
C20 C19 C23 N4 1.0(6) . . . .
C18 C19 C23 N4 -178.5(4) . . . .
C20 C19 C23 C24 -179.9(4) . . . .
C18 C19 C23 C24 0.5(6) . . . .
C13 N3 C24 C16 2.3(6) . . . .
Cu1 N3 C24 C16 -174.4(3) . . . .
C13 N3 C24 C23 -178.4(4) . . . .
Cu1 N3 C24 C23 4.9(4) . . . .
C15 C16 C24 N3 -1.9(6) . . . .
C17 C16 C24 N3 176.9(4) . . . .
C15 C16 C24 C23 178.9(4) . . . .
C17 C16 C24 C23 -2.3(6) . . . .
N4 C23 C24 N3 0.5(6) . . . .
C19 C23 C24 N3 -178.6(4) . . . .
N4 C23 C24 C16 179.8(4) . . . .
C19 C23 C24 C16 0.7(6) . . . .
C34 Fe1 C25 C26 -45.2(6) . . . .
C29 Fe1 C25 C26 119.9(4) . . . .
C35 Fe1 C25 C26 163.5(4) . . . .
C31 Fe1 C25 C26 -162.5(3) . . . .
C32 Fe1 C25 C26 -120.1(3) . . . .
C33 Fe1 C25 C26 -78.4(3) . . . .
C27 Fe1 C25 C26 38.0(3) . . . .
C28 Fe1 C25 C26 81.8(3) . . . .
C26 Fe1 C25 C29 -119.9(4) . . . .
C34 Fe1 C25 C29 -165.0(4) . . . .
C35 Fe1 C25 C29 43.6(6) . . . .
C31 Fe1 C25 C29 77.7(3) . . . .
C32 Fe1 C25 C29 120.0(3) . . . .
C33 Fe1 C25 C29 161.7(2) . . . .
C27 Fe1 C25 C29 -81.9(3) . . . .
C28 Fe1 C25 C29 -38.0(2) . . . .
C29 C25 C26 C27 -1.0(5) . . . .
Fe1 C25 C26 C27 -60.1(3) . . . .
C29 C25 C26 Fe1 59.0(3) . . . .
C34 Fe1 C26 C25 162.6(2) . . . .
C29 Fe1 C26 C25 -37.5(3) . . . .
C35 Fe1 C26 C25 -163.1(4) . . . .
C31 Fe1 C26 C25 44.8(6) . . . .
C32 Fe1 C26 C25 78.8(3) . . . .
C33 Fe1 C26 C25 120.7(3) . . . .
C27 Fe1 C26 C25 -118.8(4) . . . .
C28 Fe1 C26 C25 -81.4(3) . . . .
C25 Fe1 C26 C27 118.8(4) . . . .
C34 Fe1 C26 C27 -78.5(3) . . . .
C29 Fe1 C26 C27 81.3(3) . . . .
C35 Fe1 C26 C27 -44.3(6) . . . .
C31 Fe1 C26 C27 163.7(4) . . . .
C32 Fe1 C26 C27 -162.4(3) . . . .
C33 Fe1 C26 C27 -120.5(3) . . . .
C28 Fe1 C26 C27 37.5(3) . . . .
C25 C26 C27 C28 0.5(5) . . . .
Fe1 C26 C27 C28 -59.0(3) . . . .
C25 C26 C27 Fe1 59.6(3) . . . .
C25 Fe1 C27 C26 -38.0(3) . . . .
C34 Fe1 C27 C26 120.5(3) . . . .
C29 Fe1 C27 C26 -82.1(3) . . . .
C35 Fe1 C27 C26 162.7(2) . . . .
C31 Fe1 C27 C26 -163.9(4) . . . .
C32 Fe1 C27 C26 45.2(6) . . . .
C33 Fe1 C27 C26 78.6(3) . . . .
C28 Fe1 C27 C26 -119.6(4) . . . .
C25 Fe1 C27 C28 81.6(3) . . . .
C26 Fe1 C27 C28 119.6(4) . . . .
C34 Fe1 C27 C28 -120.0(3) . . . .
C29 Fe1 C27 C28 37.4(2) . . . .
C35 Fe1 C27 C28 -77.7(3) . . . .
C31 Fe1 C27 C28 -44.3(6) . . . .
C32 Fe1 C27 C28 164.8(4) . . . .
C33 Fe1 C27 C28 -161.9(2) . . . .
C26 C27 C28 C29 0.2(5) . . . .
Fe1 C27 C28 C29 -58.4(3) . . . .
C26 C27 C28 Fe1 58.5(3) . . . .
C25 Fe1 C28 C29 38.2(2) . . . .
C26 Fe1 C28 C29 82.2(3) . . . .
C34 Fe1 C28 C29 -161.3(2) . . . .
C35 Fe1 C28 C29 -119.6(2) . . . .
C31 Fe1 C28 C29 -77.7(3) . . . .
C32 Fe1 C28 C29 -45.0(6) . . . .
C33 Fe1 C28 C29 166.3(4) . . . .
C27 Fe1 C28 C29 119.8(4) . . . .
C25 Fe1 C28 C27 -81.6(3) . . . .
C26 Fe1 C28 C27 -37.6(3) . . . .
C34 Fe1 C28 C27 78.9(3) . . . .
C29 Fe1 C28 C27 -119.8(4) . . . .
C35 Fe1 C28 C27 120.6(3) . . . .
C31 Fe1 C28 C27 162.5(3) . . . .
C32 Fe1 C28 C27 -164.8(4) . . . .
C33 Fe1 C28 C27 46.5(6) . . . .
C26 C25 C29 C28 1.1(5) . . . .
Fe1 C25 C29 C28 60.2(3) . . . .
C26 C25 C29 C30 -176.7(4) . . . .
Fe1 C25 C29 C30 -117.7(4) . . . .
C26 C25 C29 Fe1 -59.1(3) . . . .
C27 C28 C29 C25 -0.8(4) . . . .
Fe1 C28 C29 C25 -59.6(3) . . . .
C27 C28 C29 C30 176.9(4) . . . .
Fe1 C28 C29 C30 118.1(4) . . . .
C27 C28 C29 Fe1 58.8(3) . . . .
C26 Fe1 C29 C25 37.4(3) . . . .
C34 Fe1 C29 C25 165.7(4) . . . .
C35 Fe1 C29 C25 -162.7(2) . . . .
C31 Fe1 C29 C25 -120.8(3) . . . .
C32 Fe1 C29 C25 -78.9(3) . . . .
C33 Fe1 C29 C25 -47.5(6) . . . .
C27 Fe1 C29 C25 81.3(3) . . . .
C28 Fe1 C29 C25 118.6(4) . . . .
C25 Fe1 C29 C28 -118.6(4) . . . .
C26 Fe1 C29 C28 -81.2(3) . . . .
C34 Fe1 C29 C28 47.1(5) . . . .
C35 Fe1 C29 C28 78.7(3) . . . .
C31 Fe1 C29 C28 120.6(2) . . . .
C32 Fe1 C29 C28 162.4(2) . . . .
C33 Fe1 C29 C28 -166.2(4) . . . .
C27 Fe1 C29 C28 -37.3(2) . . . .
C25 Fe1 C29 C30 117.9(4) . . . .
C26 Fe1 C29 C30 155.3(4) . . . .
C34 Fe1 C29 C30 -76.4(6) . . . .
C35 Fe1 C29 C30 -44.8(4) . . . .
C31 Fe1 C29 C30 -2.9(4) . . . .
C32 Fe1 C29 C30 39.0(4) . . . .
C33 Fe1 C29 C30 70.4(6) . . . .
C27 Fe1 C29 C30 -160.8(4) . . . .
C28 Fe1 C29 C30 -123.5(4) . . . .
Cu1 O2 C30 O1 -9.2(5) . . . .
Cu1 O2 C30 C29 170.0(3) . . . .
Cu2 O1 C30 O2 -27.0(6) . . . .
Cu2 O1 C30 C29 153.9(3) . . . .
C25 C29 C30 O2 -177.3(4) . . . .
C28 C29 C30 O2 5.4(6) . . . .
Fe1 C29 C30 O2 96.1(4) . . . .
C25 C29 C30 O1 2.0(6) . . . .
C28 C29 C30 O1 -175.4(4) . . . .
Fe1 C29 C30 O1 -84.7(4) . . . .
C25 Fe1 C31 C35 -161.7(2) . . . .
C26 Fe1 C31 C35 165.1(4) . . . .
C34 Fe1 C31 C35 38.0(2) . . . .
C29 Fe1 C31 C35 -119.7(2) . . . .
C32 Fe1 C31 C35 119.3(4) . . . .
C33 Fe1 C31 C35 81.7(3) . . . .
C27 Fe1 C31 C35 -45.3(6) . . . .
C28 Fe1 C31 C35 -77.9(3) . . . .
C25 Fe1 C31 C32 79.0(3) . . . .
C26 Fe1 C31 C32 45.8(6) . . . .
C34 Fe1 C31 C32 -81.3(3) . . . .
C29 Fe1 C31 C32 121.0(3) . . . .
C35 Fe1 C31 C32 -119.3(4) . . . .
C33 Fe1 C31 C32 -37.6(3) . . . .
C27 Fe1 C31 C32 -164.6(4) . . . .
C28 Fe1 C31 C32 162.8(3) . . . .
C35 C31 C32 C33 0.3(5) . . . .
Fe1 C31 C32 C33 59.6(3) . . . .
C35 C31 C32 Fe1 -59.3(3) . . . .
C25 Fe1 C32 C33 121.0(3) . . . .
C26 Fe1 C32 C33 78.7(3) . . . .
C34 Fe1 C32 C33 -37.5(2) . . . .
C29 Fe1 C32 C33 163.4(2) . . . .
C35 Fe1 C32 C33 -81.5(3) . . . .
C31 Fe1 C32 C33 -119.1(4) . . . .
C27 Fe1 C32 C33 45.2(6) . . . .
C28 Fe1 C32 C33 -163.3(4) . . . .
C25 Fe1 C32 C31 -119.9(3) . . . .
C26 Fe1 C32 C31 -162.2(3) . . . .
C34 Fe1 C32 C31 81.6(3) . . . .
C29 Fe1 C32 C31 -77.4(3) . . . .
C35 Fe1 C32 C31 37.7(2) . . . .
C33 Fe1 C32 C31 119.1(4) . . . .
C27 Fe1 C32 C31 164.3(4) . . . .
C28 Fe1 C32 C31 -44.1(6) . . . .
C31 C32 C33 C34 -0.4(5) . . . .
Fe1 C32 C33 C34 58.9(3) . . . .
C31 C32 C33 Fe1 -59.3(3) . . . .
C25 Fe1 C33 C32 -77.8(3) . . . .
C26 Fe1 C33 C32 -120.1(3) . . . .
C34 Fe1 C33 C32 119.5(4) . . . .
C29 Fe1 C33 C32 -42.5(6) . . . .
C35 Fe1 C33 C32 81.9(3) . . . .
C31 Fe1 C33 C32 37.9(3) . . . .
C27 Fe1 C33 C32 -162.3(3) . . . .
C28 Fe1 C33 C32 163.3(4) . . . .
C25 Fe1 C33 C34 162.7(2) . . . .
C26 Fe1 C33 C34 120.5(3) . . . .
C29 Fe1 C33 C34 -161.9(4) . . . .
C35 Fe1 C33 C34 -37.6(3) . . . .
C31 Fe1 C33 C34 -81.5(3) . . . .
C32 Fe1 C33 C34 -119.5(4) . . . .
C27 Fe1 C33 C34 78.2(3) . . . .
C28 Fe1 C33 C34 43.8(6) . . . .
C32 C33 C34 C35 0.4(5) . . . .
Fe1 C33 C34 C35 59.4(3) . . . .
C32 C33 C34 Fe1 -59.1(3) . . . .
C25 Fe1 C34 C33 -44.8(6) . . . .
C26 Fe1 C34 C33 -78.4(3) . . . .
C29 Fe1 C34 C33 162.6(4) . . . .
C35 Fe1 C34 C33 119.6(4) . . . .
C31 Fe1 C34 C33 81.6(3) . . . .
C32 Fe1 C34 C33 37.5(3) . . . .
C27 Fe1 C34 C33 -120.7(3) . . . .
C28 Fe1 C34 C33 -162.8(2) . . . .
C25 Fe1 C34 C35 -164.4(4) . . . .
C26 Fe1 C34 C35 162.0(3) . . . .
C29 Fe1 C34 C35 43.0(6) . . . .
C31 Fe1 C34 C35 -38.0(2) . . . .
C32 Fe1 C34 C35 -82.1(3) . . . .
C33 Fe1 C34 C35 -119.6(4) . . . .
C27 Fe1 C34 C35 119.8(3) . . . .
C28 Fe1 C34 C35 77.6(3) . . . .
C33 C34 C35 C31 -0.2(4) . . . .
Fe1 C34 C35 C31 59.5(3) . . . .
C33 C34 C35 Fe1 -59.7(3) . . . .
C32 C31 C35 C34 -0.1(4) . . . .
Fe1 C31 C35 C34 -59.4(3) . . . .
C32 C31 C35 Fe1 59.3(3) . . . .
C25 Fe1 C35 C34 165.0(4) . . . .
C26 Fe1 C35 C34 -46.3(6) . . . .
C29 Fe1 C35 C34 -162.8(2) . . . .
C31 Fe1 C35 C34 118.8(3) . . . .
C32 Fe1 C35 C34 81.0(3) . . . .
C33 Fe1 C35 C34 37.4(2) . . . .
C27 Fe1 C35 C34 -79.1(3) . . . .
C28 Fe1 C35 C34 -120.8(3) . . . .
C25 Fe1 C35 C31 46.2(6) . . . .
C26 Fe1 C35 C31 -165.1(4) . . . .
C34 Fe1 C35 C31 -118.8(3) . . . .
C29 Fe1 C35 C31 78.4(3) . . . .
C32 Fe1 C35 C31 -37.8(2) . . . .
C33 Fe1 C35 C31 -81.4(3) . . . .
C27 Fe1 C35 C31 162.2(2) . . . .
C28 Fe1 C35 C31 120.4(2) . . . .
C40 Fe2 C36 C37 -119.7(3) . . . .
C46 Fe2 C36 C37 67.0(3) . . . .
C42 Fe2 C36 C37 46.8(11) . . . .
C44 Fe2 C36 C37 147.6(3) . . . .
C43 Fe2 C36 C37 180.0(3) . . . .
C39 Fe2 C36 C37 -81.3(3) . . . .
C45 Fe2 C36 C37 105.4(3) . . . .
C38 Fe2 C36 C37 -37.7(2) . . . .
C46 Fe2 C36 C40 -173.3(3) . . . .
C42 Fe2 C36 C40 166.5(9) . . . .
C44 Fe2 C36 C40 -92.8(3) . . . .
C37 Fe2 C36 C40 119.7(3) . . . .
C43 Fe2 C36 C40 -60.3(4) . . . .
C39 Fe2 C36 C40 38.4(2) . . . .
C45 Fe2 C36 C40 -135.0(3) . . . .
C38 Fe2 C36 C40 82.0(3) . . . .
C40 C36 C37 C38 1.1(5) . . . .
Fe2 C36 C37 C38 59.9(3) . . . .
C40 C36 C37 Fe2 -58.9(3) . . . .
C40 Fe2 C37 C36 37.7(2) . . . .
C46 Fe2 C37 C36 -132.2(3) . . . .
C42 Fe2 C37 C36 -169.7(3) . . . .
C44 Fe2 C37 C36 -57.6(4) . . . .
C43 Fe2 C37 C36 180(54) . . . .
C39 Fe2 C37 C36 82.0(3) . . . .
C45 Fe2 C37 C36 -89.8(3) . . . .
C38 Fe2 C37 C36 119.1(4) . . . .
C40 Fe2 C37 C38 -81.3(3) . . . .
C46 Fe2 C37 C38 108.7(3) . . . .
C36 Fe2 C37 C38 -119.1(4) . . . .
C42 Fe2 C37 C38 71.2(3) . . . .
C44 Fe2 C37 C38 -176.7(3) . . . .
C43 Fe2 C37 C38 60.9(13) . . . .
C39 Fe2 C37 C38 -37.1(2) . . . .
C45 Fe2 C37 C38 151.1(3) . . . .
C36 C37 C38 C39 -0.8(5) . . . .
Fe2 C37 C38 C39 58.6(3) . . . .
C36 C37 C38 Fe2 -59.4(3) . . . .
C40 Fe2 C38 C39 -38.0(2) . . . .
C46 Fe2 C38 C39 152.8(3) . . . .
C36 Fe2 C38 C39 -82.3(3) . . . .
C42 Fe2 C38 C39 108.9(3) . . . .
C44 Fe2 C38 C39 39.9(19) . . . .
C37 Fe2 C38 C39 -120.1(4) . . . .
C43 Fe2 C38 C39 70.2(3) . . . .
C45 Fe2 C38 C39 -170.9(3) . . . .
C40 Fe2 C38 C37 82.1(3) . . . .
C46 Fe2 C38 C37 -87.1(3) . . . .
C36 Fe2 C38 C37 37.8(2) . . . .
C42 Fe2 C38 C37 -131.0(3) . . . .
C44 Fe2 C38 C37 160.0(17) . . . .
C43 Fe2 C38 C37 -169.7(3) . . . .
C39 Fe2 C38 C37 120.1(4) . . . .
C45 Fe2 C38 C37 -50.8(4) . . . .
C37 C38 C39 C40 0.2(5) . . . .
Fe2 C38 C39 C40 58.7(3) . . . .
C37 C38 C39 Fe2 -58.5(3) . . . .
C40 Fe2 C39 C38 119.3(3) . . . .
C46 Fe2 C39 C38 -50.3(4) . . . .
C36 Fe2 C39 C38 80.9(3) . . . .
C42 Fe2 C39 C38 -89.7(3) . . . .
C44 Fe2 C39 C38 -174.9(3) . . . .
C37 Fe2 C39 C38 37.1(2) . . . .
C43 Fe2 C39 C38 -134.0(3) . . . .
C45 Fe2 C39 C38 136.8(13) . . . .
C46 Fe2 C39 C40 -169.6(3) . . . .
C36 Fe2 C39 C40 -38.4(2) . . . .
C42 Fe2 C39 C40 151.0(3) . . . .
C44 Fe2 C39 C40 65.8(3) . . . .
C37 Fe2 C39 C40 -82.2(2) . . . .
C43 Fe2 C39 C40 106.7(3) . . . .
C45 Fe2 C39 C40 17.5(15) . . . .
C38 Fe2 C39 C40 -119.3(3) . . . .
C37 C36 C40 C39 -0.9(5) . . . .
Fe2 C36 C40 C39 -60.2(3) . . . .
C37 C36 C40 C41 170.6(4) . . . .
Fe2 C36 C40 C41 111.3(4) . . . .
C37 C36 C40 Fe2 59.3(3) . . . .
C38 C39 C40 C36 0.4(5) . . . .
Fe2 C39 C40 C36 59.9(3) . . . .
C38 C39 C40 C41 -170.9(4) . . . .
Fe2 C39 C40 C41 -111.4(4) . . . .
C38 C39 C40 Fe2 -59.5(3) . . . .
C46 Fe2 C40 C36 29.6(11) . . . .
C42 Fe2 C40 C36 -175.2(3) . . . .
C44 Fe2 C40 C36 105.0(3) . . . .
C37 Fe2 C40 C36 -37.3(2) . . . .
C43 Fe2 C40 C36 148.4(3) . . . .
C39 Fe2 C40 C36 -118.3(3) . . . .
C45 Fe2 C40 C36 64.8(3) . . . .
C38 Fe2 C40 C36 -80.9(3) . . . .
C46 Fe2 C40 C39 147.9(10) . . . .
C36 Fe2 C40 C39 118.3(3) . . . .
C42 Fe2 C40 C39 -57.0(4) . . . .
C44 Fe2 C40 C39 -136.8(3) . . . .
C37 Fe2 C40 C39 80.9(3) . . . .
C43 Fe2 C40 C39 -93.3(3) . . . .
C45 Fe2 C40 C39 -176.9(3) . . . .
C38 Fe2 C40 C39 37.4(2) . . . .
C46 Fe2 C40 C41 -90.2(10) . . . .
C36 Fe2 C40 C41 -119.8(4) . . . .
C42 Fe2 C40 C41 65.0(5) . . . .
C44 Fe2 C40 C41 -14.9(4) . . . .
C37 Fe2 C40 C41 -157.2(3) . . . .
C43 Fe2 C40 C41 28.6(4) . . . .
C39 Fe2 C40 C41 121.9(4) . . . .
C45 Fe2 C40 C41 -55.0(4) . . . .
C38 Fe2 C40 C41 159.3(3) . . . .
Cu1 O3 C41 O4 11.4(6) . . . .
Cu1 O3 C41 C40 -168.5(3) . . . .
Cu2 O4 C41 O3 -22.6(6) . . . .
Cu2 O4 C41 C40 157.3(3) . . . .
C36 C40 C41 O3 -3.2(6) . . . .
C39 C40 C41 O3 166.7(4) . . . .
Fe2 C40 C41 O3 81.1(4) . . . .
C36 C40 C41 O4 176.9(4) . . . .
C39 C40 C41 O4 -13.2(6) . . . .
Fe2 C40 C41 O4 -98.8(4) . . . .
C40 Fe2 C42 C43 -54.6(5) . . . .
C46 Fe2 C42 C43 118.7(4) . . . .
C36 Fe2 C42 C43 142.8(9) . . . .
C44 Fe2 C42 C43 37.6(3) . . . .
C37 Fe2 C42 C43 -177.7(3) . . . .
C39 Fe2 C42 C43 -93.0(3) . . . .
C45 Fe2 C42 C43 81.0(3) . . . .
C38 Fe2 C42 C43 -136.7(3) . . . .
C40 Fe2 C42 C46 -173.3(3) . . . .
C36 Fe2 C42 C46 24.1(11) . . . .
C44 Fe2 C42 C46 -81.1(3) . . . .
C37 Fe2 C42 C46 63.6(4) . . . .
C43 Fe2 C42 C46 -118.7(4) . . . .
C39 Fe2 C42 C46 148.3(3) . . . .
C45 Fe2 C42 C46 -37.6(3) . . . .
C38 Fe2 C42 C46 104.6(3) . . . .
C46 C42 C43 C44 -0.1(5) . . . .
Fe2 C42 C43 C44 -59.6(3) . . . .
C46 C42 C43 Fe2 59.5(3) . . . .
C40 Fe2 C43 C42 151.8(3) . . . .
C46 Fe2 C43 C42 -38.1(3) . . . .
C36 Fe2 C43 C42 -168.1(3) . . . .
C44 Fe2 C43 C42 -119.1(4) . . . .
C37 Fe2 C43 C42 11.9(14) . . . .
C39 Fe2 C43 C42 106.6(3) . . . .
C45 Fe2 C43 C42 -81.7(3) . . . .
C38 Fe2 C43 C42 65.3(4) . . . .
C40 Fe2 C43 C44 -89.1(3) . . . .
C46 Fe2 C43 C44 81.0(3) . . . .
C36 Fe2 C43 C44 -49.0(5) . . . .
C42 Fe2 C43 C44 119.1(4) . . . .
C37 Fe2 C43 C44 131.0(12) . . . .
C39 Fe2 C43 C44 -134.3(3) . . . .
C45 Fe2 C43 C44 37.4(3) . . . .
C38 Fe2 C43 C44 -175.6(3) . . . .
C42 C43 C44 C45 -0.4(5) . . . .
Fe2 C43 C44 C45 -59.9(3) . . . .
C42 C43 C44 Fe2 59.5(3) . . . .
C40 Fe2 C44 C45 -131.5(3) . . . .
C46 Fe2 C44 C45 37.6(3) . . . .
C36 Fe2 C44 C45 -87.1(3) . . . .
C42 Fe2 C44 C45 81.7(3) . . . .
C37 Fe2 C44 C45 -49.9(4) . . . .
C43 Fe2 C44 C45 119.2(4) . . . .
C39 Fe2 C44 C45 -171.1(3) . . . .
C38 Fe2 C44 C45 152.7(17) . . . .
C40 Fe2 C44 C43 109.3(3) . . . .
C46 Fe2 C44 C43 -81.7(3) . . . .
C36 Fe2 C44 C43 153.6(3) . . . .
C42 Fe2 C44 C43 -37.6(3) . . . .
C37 Fe2 C44 C43 -169.1(3) . . . .
C39 Fe2 C44 C43 69.6(4) . . . .
C45 Fe2 C44 C43 -119.2(4) . . . .
C38 Fe2 C44 C43 33.5(19) . . . .
C43 C44 C45 C46 0.7(5) . . . .
Fe2 C44 C45 C46 -59.1(3) . . . .
C43 C44 C45 Fe2 59.8(3) . . . .
C40 Fe2 C45 C44 70.2(3) . . . .
C46 Fe2 C45 C44 -119.2(4) . . . .
C36 Fe2 C45 C44 108.6(3) . . . .
C42 Fe2 C45 C44 -81.1(3) . . . .
C37 Fe2 C45 C44 151.4(3) . . . .
C43 Fe2 C45 C44 -37.5(3) . . . .
C39 Fe2 C45 C44 54.9(14) . . . .
C38 Fe2 C45 C44 -175.5(3) . . . .
C40 Fe2 C45 C46 -170.6(3) . . . .
C36 Fe2 C45 C46 -132.2(3) . . . .
C42 Fe2 C45 C46 38.1(3) . . . .
C44 Fe2 C45 C46 119.2(4) . . . .
C37 Fe2 C45 C46 -89.4(3) . . . .
C43 Fe2 C45 C46 81.6(3) . . . .
C39 Fe2 C45 C46 174.1(13) . . . .
C38 Fe2 C45 C46 -56.4(4) . . . .
C44 C45 C46 C42 -0.7(6) . . . .
Fe2 C45 C46 C42 -60.1(3) . . . .
C44 C45 C46 Fe2 59.4(3) . . . .
C43 C42 C46 C45 0.5(6) . . . .
Fe2 C42 C46 C45 60.5(3) . . . .
C43 C42 C46 Fe2 -60.0(3) . . . .
C40 Fe2 C46 C45 41.9(11) . . . .
C36 Fe2 C46 C45 66.8(4) . . . .
C42 Fe2 C46 C45 -118.8(4) . . . .
C44 Fe2 C46 C45 -37.5(3) . . . .
C37 Fe2 C46 C45 105.6(3) . . . .
C43 Fe2 C46 C45 -81.1(3) . . . .
C39 Fe2 C46 C45 -178.5(3) . . . .
C38 Fe2 C46 C45 148.1(3) . . . .
C40 Fe2 C46 C42 160.7(9) . . . .
C36 Fe2 C46 C42 -174.4(3) . . . .
C44 Fe2 C46 C42 81.3(3) . . . .
C37 Fe2 C46 C42 -135.7(3) . . . .
C43 Fe2 C46 C42 37.7(3) . . . .
C39 Fe2 C46 C42 -59.8(5) . . . .
C45 Fe2 C46 C42 118.8(4) . . . .
C38 Fe2 C46 C42 -93.1(3) . . . .
Cu1 O5 C47 N5A -115.7(19) . . . 1_655
Cu2 O5 C47 N5A 118.0(19) . . . 1_655
C47 N5A C48A C49A 156(33) 1_455 . . .
